GENERAL INFO

Title: 000266722
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165697
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H27NO5
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1435.89754984 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4360 -1.0906 -1.6990 3.9853

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.0817 -199.4796 -157.3861 -1.0707 -14.2425 0.7968

JOB |

Energies

Energy Value Units
SCF Done: -1435.89757830 Eh
Zero-point correction 0.474650 Eh
Thermal correction to Energy 0.502118 Eh
Thermal correction to Enthalpy 0.503062 Eh
Thermal correction to Gibbs Free Energy 0.419937 Eh
Sum of electronic and zero-point Energies -1435.422928 Eh
Sum of electronic and thermal Energies -1435.395460 Eh
Sum of electronic and thermal Enthalpies -1435.394516 Eh
Sum of electronic and thermal Free Energies -1435.477642 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2519 2.2476 0.5104 3.9858

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.5431 -164.8664 -193.9682 -14.3614 5.8166 -14.0630

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